[Wien] L2main - QTL-B Error

[rickyso@graduate.hku.hk]

Dear Sir / Madam,

I have used wien2k to calculate the diamond BULK structure (FCC structure of
carbon) successfully.  Since I want to calculate the surface structure it, I
build a super cell with 17 carbon atoms.  The surface is a 111 surface which is
along the z-axis.  Around 10 Ang vacuum layer is added to it.  When I start the
run_lapw, it run for about 9 cycles and got the L2main qtl-b error.  I have
read the FAQ and try to check the scf2, using the -in1new etc, also, I have
change to the maxing factor to 0.01 in case.inm , still didn't work.  
I found that that when I change the mixing factor to 0.0000001, and using the
PRATT scheme, then it works.  But I found that the total energy also keep the
same even I change the number of k points.  
Actually, I am a newbie of wien2k, any suggestion to use the wien2k for the
supercell with vacuum layer?  Thanks alot!

regards,
ric